Molecular dynamics simulation of thermal transport in UO2 containing uranium, oxygen, and fission-product defects

Liu, Xiang -Yang; Cooper, Michael William  D.; McClellan, Kenneth James; Lashley, Jason Charles; Byler, Darrin David; Bell, B. D. C.; Grimes, R. W.; Stanek, Christopher Richard; Andersson, David Anders

doi:10.1103/PhysRevApplied.6.044015

Title: Molecular dynamics simulation of thermal transport in ${UO}_{2}$ containing uranium, oxygen, and fission-product defects

Journal Article · Tue Oct 25 00:00:00 EDT 2016 · Physical Review Applied

DOI:https://doi.org/10.1103/PhysRevApplied.6.044015· OSTI ID:1331270

Liu, Xiang -Yang ^[1]; Cooper, Michael William D. ^[1]; McClellan, Kenneth James ^[1]; Lashley, Jason Charles ^[1]; Byler, Darrin David ^[1]; Bell, B. D. C. ^[2]; Grimes, R. W. ^[2]; Stanek, Christopher Richard ^[1]; Andersson, David Anders ^[1]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Imperial College, London (United Kingdom)

Uranium dioxide (UO₂) is the most commonly used fuel in light-water nuclear reactors and thermal conductivity controls the removal of heat produced by fission, thereby governing fuel temperature during normal and accident conditions. The use of fuel performance codes by the industry to predict operational behavior is widespread. A primary source of uncertainty in these codes is thermal conductivity, and optimized fuel utilization may be possible if existing empirical models are replaced with models that incorporate explicit thermal-conductivity-degradation mechanisms during fuel burn up. This approach is able to represent the degradation of thermal conductivity due to each individual defect type, rather than the overall burn-up measure typically used, which is not an accurate representation of the chemical or microstructure state of the fuel that actually governs thermal conductivity and other properties. To generate a mechanistic thermal conductivity model, molecular dynamics (MD) simulations of UO₂ thermal conductivity including representative uranium and oxygen defects and fission products are carried out. These calculations employ a standard Buckingham-type interatomic potential and a potential that combines the many-body embedded-atom-method potential with Morse-Buckingham pair potentials. Potential parameters for UO_2+x and ZrO₂ are developed for the latter potential. Physical insights from the resonant phonon-spin-scattering mechanism due to spins on the magnetic uranium ions are introduced into the treatment of the MD results, with the corresponding relaxation time derived from existing experimental data. High defect scattering is predicted for Xe atoms compared to that of La and Zr ions. Uranium defects reduce the thermal conductivity more than oxygen defects. For each defect and fission product, scattering parameters are derived for application in both a Callaway model and the corresponding high-temperature model typically used in fuel-performance codes. The model is validated by comparison to low-temperature experimental measurements on single-crystal hyperstoichiometric UO_2+xsamples and high-temperature literature data. Furthermore, this work will enable more accurate fuel-performance simulations and will extend to new fuel types and operating conditions, all of which improve the fuel economics of nuclear energy and maintain high fuel reliability and safety.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE Office of Nuclear Energy (NE)

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1331270

Alternate ID(s):: OSTI ID: 1329983

Report Number(s):: LA-UR-16-20612; PRAHB2; TRN: US1700115

Journal Information:: Physical Review Applied, Vol. 6, Issue 4; ISSN 2331-7019

Publisher:: American Physical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 41 works

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Title: Molecular dynamics simulation of thermal transport in ${UO}_{2}$ containing uranium, oxygen, and fission-product defects